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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

GRCop-84 Rolling Parameter Study

This report is a section of the final report on the GRCop-84 task of the Constellation Program and incorporates the results obtained between October 2000 and September 2005, when the program ended. NASA Glenn Research Center (GRC) has developed a new copper alloy, GRCop-84 (Cu-8 at.% Cr-4 at.% Nb), for rocket engine main combustion chamber components that will improve rocket engine life and performance. This work examines the sensitivity of GRCop-84 mechanical properties to rolling parameters as a means to better define rolling parameters for commercial warm rolling. Experiment variables studied were total reduction, rolling temperature, rolling speed, and post rolling annealing heat treatment. The responses were tensile properties measured at 23 and 500 C, hardness, and creep at three stress-temperature combinations. Understanding these relationships will better define boundaries for a robust commercial warm rolling process. The four processing parameters were varied within limits consistent with typical commercial production processes. Testing revealed that the rolling-related variables selected have a minimal influence on tensile, hardness, and creep properties over the range of values tested. Annealing had the expected result of lowering room temperature hardness and strength while increasing room temperature elongations with 600 C (1112 F) having the most effect. These results indicate that the process conditions to warm roll plate and sheet for these variables can range over wide levels without negatively impacting mechanical properties. Incorporating broader process ranges in future rolling campaigns should lower commercial rolling costs through increased productivity.

Loewenthal, William S.↗
NASA NTRS2016

Measured Noise from Small Unmanned Aerial Vehicles

Proposed uses of small unmanned aerial vehicles (UAVs), including home package delivery, have the potential to expose large portions of communities to a new noise source. This paper discusses results of flyover noise measurements of four small UAVs, including an internal combustion-powered model airplane and three battery-powered multicopters. Basic noise characteristics of these vehicles are discussed, including spectral properties and sound level metrics such as sound pressure level, effective perceived noise level, and sound exposure level. The size and aerodynamic characteristics of the multicopters in particular make their flight path susceptible to atmospheric disturbances such as wind gusts. These gusts, coupled with a flight control system that varies rotor speed to maintain vehicle stability, create an unsteady acoustic signature. The spectral variations resulting from this unsteadiness are explored, in both hover and flyover conditions for the multicopters. The time varying noise, which differs from the relatively steady noise generated by large transport aircraft, may complicate the prediction of human annoyance using conventional sound level metrics.

Cabell, Randolph↗
NASA NTRS2017

Evaluation of the Uncertainty in JP-7 Kinetics Models Applied to Scramjets

One of the challenges of designing and flying a scramjet-powered vehicle is the difficulty of preflight testing. Ground tests at realistic flight conditions introduce several sources of uncertainty to the flow that must be addressed. For example, the scales of the available facilities limit the size of vehicles that can be tested and so performance metrics for larger flight vehicles must be extrapolated from ground tests at smaller scales. To create the correct flow enthalpy for higher Mach number flows, most tunnels use a heater that introduces vitiates into the flow. At these conditions, the effects of the vitiates on the combustion process is of particular interest to the engine designer, where the ground test results must be extrapolated to flight conditions. In this paper, the uncertainty of the cracked JP-7 chemical kinetics used in the modeling of a hydrocarbon-fueled scramjet was investigated. The factors that were identified as contributing to uncertainty in the combustion process were the level of flow vitiation, the uncertainty of the kinetic model coefficients and the variation of flow properties between ground testing and flight. The method employed was to run simulations of small, unit problems and identify which variables were the principal sources of uncertainty for the mixture temperature. Then using this resulting subset of all the variables, the effects of the uncertainty caused by the chemical kinetics on a representative scramjet flow-path for both vitiated (ground) and nonvitiated (flight) flows were investigated. The simulations showed that only a few of the kinetic rate equations contribute to the uncertainty in the unit problem results, and when applied to the representative scramjet flowpath, the resulting temperature variability was on the order of 100 K. Both the vitiated and clean air results showed very similar levels of uncertainty, and the difference between the mean properties were generally within the range of uncertainty predicted.

Norris, A. T.↗
DOE OSTI2020

Conceptual Design Study of a Thermal Energy Storage System Using Granular Solids for Coal-fired Boilers

<span style="font-size: 12pt;">Presentation for the 2020 International Pittsburgh Coal Conference held virtually from September 8-11, 2020.</span><span style="font-size: 12pt;">Abstract: As electricity from various renewable energy sources is increasingly supplied to the power grid, the grid’s stability will be challenged. Proposed grid-stability solutions will need to address variability of sources, such as solar and wind energy, in order to alleviate problems such as overgeneration and ramping. In regions where increases in solar energy are prominent, such as California, the net power demand curve often referred to as “the Duck Curve,” has caused problems for energy dispatchers, due to over-generation and fast ramping demands. In this project, we investigated a conceptual design for a Thermal Energy Storage System (TESS) integrated into a coal-fired power plant to support grid-scale storage. Implementing a TESS into power plants can allow for an increase in renewable sources, increase grid resilience, and allow conventional coal-fired plants to operate more efficiently. For this project, a TESS using granular solids as the energy-storage media is integrated into a conventional coal-fired power plant. The purpose of the TESS is to store energy from the flue gas during low demand periods and transfer the energy to steam during peak demand periods. The storage allows the stabilization of combustion and related boiler components at low loads and provides the opportunity to avoid some shutdowns. This study uses thermodynamic properties of several candidate thermal storage materials to estimate the size of storage system required for several operating scenarios. </span>

Huckaby, E. David↗
DOE OSTI2021

Digital Twin Model for Advanced Manufacture of a Rotating Detonation Engine Injector

A digital twin material model (DTMM) of an additive manufacturing (AM) process was created to advance the state of the art in rotating detonation engine (RDE) injector design. Current RDE injectors are designed with large pressure drops, enabling a stable and repeatable combustion process. However, this comes at the cost of system efficiency. For the technology to transition to commercial fossil-based power generation, it is important to develop injectors with reduced flow losses. Low-loss injectors are difficult to design and manufacture with conventional manufacturing techniques. AM enables new design options, but the AM manufacturing process must be thoroughly understood to result in a robust design. A DTMM provides the necessary insight by defining the cause-effect relationships between process parameters, microstructure features, and properties. Therefore, a DTMM to support the design and manufacturing process was developed and applied to the design of a new additively manufactured low-loss injector. The injector combustion behavior was characterized through hot-fire tests, and mechanical performance was compared to the DTMM predictions. The two project goals were the successful development of the DTMM and the demonstration of an improved RDE injector design. The RDE injector design and DTMM developments occurred on parallel but dependent paths. The injector was designed to reduce pressure drop by increasing the cross-sectional flow area ratio between the injector air passages and the combustor annulus. This resulted in less structural material, raising the concern that thin members would be susceptible to high-cycle fatigue (HCF) under the periodic loading inherent to an RDE. It was most important for the DTMM to predict behavior in these features; therefore, the injector design concept guided the material thicknesses used in fatigue tests. The DTMM development started by manufacturing a series of coupons over the range of possible AM process variations. A design-of-experiment approach was used to select which process variable combinations gave the most efficient coverage relevant to the injector design space. The microstructure in each of these coupons was characterized, and then computational methods were used to create a numerical model of the correlation between process variables and microstructure. Next, a set of HCF samples were tested to calibrate existing models that map microstructure to HCF performance. Together, these two links formed the DTMM that calculates HCF behavior from AM process variables. Two injector prototypes were additively manufactured. The first injector design strategy aggressively pursued low-loss performance by substantially increasing the oxidizer flow area. The combination of manufacturing lead times and the fatigue testing schedule meant that the DTMM was not available when building this first prototype. Therefore, its process parameters were chosen based on a manual review of the available coupon data. This prototype was built successfully and evaluated in 58 combustion tests. Sustained detonation was achieved with remarkably reduced pressure loss, and some tests even displayed pressure loss characteristics similar to conventional gas turbine combustors. This achieved the project goal of improving RDE injector design. The second injector was manufactured according to the optimized parameters predicted by the DTMM. The flow area modifications of this injector were less aggressive than the first injector since demonstrating low pressure loss was not an objective of the second hot-fire test series. Rather, the test objective was to cause high cycle fatigue failure in the part due to periodic loading from the rotating detonation wave. The observed number of cycles to failure was to be compared to the number predicted by the DTMM and thereby assess the utility of the DTMM in component design. However, the required level of vibration was not obtained during combustion. Therefore, high cycle fatigue was not experienced in the hot-fire tests of the second injector. Fatigue data was obtained by further testing the second injector in a conventional HCF test apparatus. The injector demonstrated HCF strength above the DTMM prediction. In fact, it did not fail and testing was only discontinued due to reaching the end of the period of performance. This points to some success in the project’s primary goal of successfully developing and applying the DTMM to a component design. Implementing the DTMM recommendations for optimal processing parameters led to a part with acceptable properties. The DTMM was also shown to be an efficient correlator of data and to provide insight into the relationship between process settings, microstructure, and property performance. However, the failure of the DTMM prediction to match the experimental result of the injector fatigue test also points to the need to include significantly more data in the model development. In this project, coupons made with identical processing parameters exhibited drastically different properties from each other and from the injector part, which clearly influences the accuracy of a model that predicts performance based on parameters. Uncertainties in the build process must be quantified to develop more robust models. A denser and broader matrix of coupon process and geometry variations, several repeated builds of every point, more in-situ build process measurements, and direct observation of tensile and HCF sample microstructure (as opposed to separate microstructure specimens) are recommendations to improve future AM modeling efforts.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

CFD/FEA Co-Simulation Framework for Analysis of the Thermal Barrier Coating Design and Its Impact on the HD Diesel Engine Performance

Thermal barrier coatings (TBCs) have been investigated both experimentally and through simulation for mixing controlled combustion (MCC) concepts as a method for reducing heat transfer losses and increasing cycle efficiency, but it is still a very active research area. Early studies were inconclusive, with different groups discovering obstacles to realizing the theoretical potential. Nuanced papers have shown that coating material properties, thickness, microstructure, and surface morphology/roughness all can impact the efficacy of the thermal barrier coating and must be accounted for. Adding to the complexities, a strong spatial and temporal heat flux inhomogeneity exists for mixing controlled combustion (diesel) imposed onto the surfaces from the impinging flame jets. In support of the United States Department of Energy SuperTruck II program goal to achieve 55% brake thermal efficiency on a heavy-duty diesel engines, this study sought to develop a deeper insight into the inhomogeneous heat flux from mixing controlled combustion on thermal barrier coatings and to infer concrete guidance for designing coatings. To that end, a co-simulation approach was developed that couples high-fidelity computational fluid dynamics (CFD) modeling of in-cylinder processes and combustion, and finite element analysis (FEA) modeling of the thermal barrier-coated and metal engine components to resolve spatial and temporal thermal boundary conditions. The models interface at the surface of the combustion chamber; FEA modeling predicts the spatially resolved surface temperature profile, while CFD develops insights into the effect of the thermal barrier coating on the combustion process and the boundary conditions on the gas side. The paper demonstrates the capability of the framework to estimate cycle impacts of the temperature swing at the surface, as well as identify critical locations on the piston/thermal barrier coating that exhibit the highest charge temperature and highest heat fluxes. In addition, the FEA results include predictions of thermal stresses, thus enabling insight into factors affecting coating durability. An example of the capability of the framework is provided to illustrate its use for investigating novel coatings and provide deeper insights to guide future coating design.

42 ENGINEERING↗
DOE OSTI2019

Nonlinear Heat Transfer From Particles in Supercritical Carbon Dioxide Near the Critical Point

Particle to fluid heat transfer in supercritical carbon dioxide (sCO 2 ) is encountered in energy technologies and in materials synthesis. Near the critical point, the extreme pressure and temperature sensitivity of sCO 2 ’s thermal conductivity will change the expected heat transfer in these systems. This study combines the Kirchoff transformation for thermal conductivity with the conduction shape factor for a sphere, allowing prediction of heat transfer in these systems and quantification of the impact of these property changes. Results show that the heat transfer is non-linear for supercritical heat transfer, with the non-linearity particularly significant near the critical point. The results also show that approaches such as an average thermal conductivity based on film temperature are unlikely to accurately predict heat transfer in this region. The methods described in this paper can be applied to fluid–particle heat transfer at low Reynolds number in other fluids with large variations in thermal conductivity.

42 ENGINEERING↗
NASA NTRS1992

Combustion of liquid-fuel droplets in supercritical conditions

A comprehensive analysis of liquid-fuel droplet combustion in both subcritical and supercritical environments has been conducted. The formulation is based on the complete conservation equations for both gas and liquid phases, and accommodates variable thermophysical properties, finite-rate chemical kinetics, and a full treatment of liquid-vapor phase equilibrium at the drop surface. The governing equations and associated interfacial boundary conditions are solved numerically using a fully coupled, implicit scheme with the dual time-stepping integration technique. The model is capable of treating the entire droplet history, including the transition from the subcritical to supercritical state. As a specific example, the combustion of n-pentane fuel droplets in air is studied for pressures in the range of 5-140 atm. Results indicate that the ambient gas pressure exerts significant control of droplet gasification and burning processes through its influence on fluid transport, gas-liquid interfacial thermodynamics, and chemical reactions. The droplet gasification rate increases progressively with pressure. However, the data for the overall burnout time exhibit a considerable change in the combustion mechanism at the critical pressure, mainly as a result of reduced mass diffusivity and latent heat of vaporization with increased pressure.

Shuen, J. S.↗
DOE OSTI2014

Effect of particle size distribution on the structure, hyperfine, and magnetic properties of Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nanopowders

Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nano powders were synthesized by an auto combustion method and then heat treated at different temperatures in air for a fixed time. As a consequence, a distribution in particle size and strain was incorporated within the specimens, as estimated from the Rietveld refinement analysis of the powder x-ray diffraction data. The changes in the microstructure and crystal structure parameters were carefully extracted through the refinement analysis. Thermal annealing causes increment in the dispersion and mean of the size distribution. Reallocation of cations in the lattice sites occur as a consequence of the heat treatment which was manifested in their altered unit cell length (a), r.m.s. strain (〈ε{sup 2}〉{sup 1/2}), oxygen positional parameter (u), metal-oxygen bond lengths (R{sub OA} and R{sub OB}), and the band positions (ν{sub 1}and ν{sub 2}) in the vibrational spectroscopy. We also investigate the hyperfine and magnetic properties of the samples using different instrumental techniques (with different operating time scales) like Mössbauer spectroscopy, electron paramagnetic resonance spectroscopy, and superconducting quantum interference device magnetometry. Results show that the effect of particle size distribution was manifested in their hyperfine field distribution profile, paramagnetic resonance spectra, and magnetic anisotropy energy distribution profile. Co-existence of superparamagnetic and ferrimagnetic phase was recorded at room temperature in the samples when annealed at lower temperature. However, with increase in annealing temperature, the nature of the size distribution changes and ferrimagnetic ordering predominates for the larger size nanoparticles. Thus, the effect of particle size distribution on the structural, hyperfine, and magnetic properties of various Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nanoparticles was investigated herein which hitherto has not been discussed in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Evaluation of methods and improvement of predictions for specification properties of petroleum-based and alternative aviation fuels

To support our research and process modeling for liquid fuels, including blends, from petroleum and synthetic sources such as from biomass intermediates, we evaluated composition-based prediction methods and improved predictions for five key specification properties of petroleum-based and alternative aviation fuels, namely distillation temperatures (10 % distilled, t 10 , and final boiling point, t FBP ), density, flash point, net heat of combustion, and freezing point. The types of fuels included were petroleum-based jet fuels, jet-fuel surrogate mixtures, synthetic blending components obtained from different sources, and blends of Jet A with many synthetic blending components. Expanded datasets to update associated parameters allowed significant improvements for one of the prediction methods used in earlier work, namely the Modified Weighted Average method published initially by Shi et al. By considering the importance of lighter compounds for flash points and heavier compounds for freezing points, the revised Modified Weighted Average method was further improved. For liquid density, the revised Modified Weighted Average method gave the best overall results. The revised Modified Weighted Average method, the American Society for Testing and Materials D7215 method, and the D7215 method modified by another group gave comparable results for flash point, while the revised Modified Weighted Average and D3338 methods gave the best results for net heat of combustion. Freezing point was well predicted using the revised Modified Weighted Average method and showed the most significant improvements over current predictions. Distillation temperature t 10 was not well predicted, while t FBP was predicted with a mean absolute error comparable to experimental reproducibility.

09 BIOMASS FUELS↗
NASA NTRS1988

Ion beam and plasma methods of producing diamondlike carbon films

A variety of plasma and ion beam techniques was employed to generate diamondlike carbon films. These methods included the use of RF sputtering, dc glow discharge, vacuum arc, plasma gun, ion beam sputtering, and both single and dual ion beam deposition. Since films were generated using a wide variety of techniques, the physico-chemical properties of these films varied considerably. In general, these films had characteristics that were desirable in a number of applications. For example, the films generated using both single and dual ion beam systems were evaluated for applications including power electronics as insulated gates and protective coatings on transmitting windows. These films were impervious to reagents which dissolve graphitic and polymeric carbon structures. Nuclear reaction and combustion analysis indicated hydrogen to carbon ratios to be 1.00, which allowed the films to have good transmittance not only in the infrared, but also in the visible. Other evaluated properties of these films include band gap, resistivity, adherence, density, microhardness, and intrinsic stress. The results of these studies and those of the other techniques for depositing diamondlike carbon films are presented.

Swec, Diane M.↗
DOE OSTI2019

Adaptive sparse polynomial dimensional decomposition for derivative-based sensitivity

In this report applications, such as the plasma-coupled combustion system we consider, derivative-based sensitivity indices (DSI) are known to have several advantages over Sobol's total sensitivity indices, especially for small sample sizes. Several properties of derivative-based sensitivity measures are leveraged to develop a new and efficient numerical approach to estimate them. It is based on computing the DSI measures by effectively cost-free Monte Carlo sampling of an adaptively constructed orthogonal polynomial surrogate with uncertain input parameters that can have arbitrary probability distributions. The adaptivity reduces the number of necessary model evaluations, which is demonstrated both in a constructed example (the Moon function) and in two plasma-combustion systems with up to 55 uncertain parameters. Unimportant parameters are successfully identified and neglected with a low number of model evaluations, which makes it an attractive non-intrusive approach when adjoint solutions are unavailable to provide sensitivity information.

42 ENGINEERING↗
DOE OSTI2015

Invited Review: A review of deterministic effects in cyclic variability of internal combustion engines

Here we review developments in the understanding of cycle to cycle variability in internal combustion engines, with a focus on spark-ignited and premixed combustion conditions. Much of the research on cyclic variability has focused on stochastic aspects, that is, features that can be modeled as inherently random with no short term predictability. In some cases, models of this type appear to work very well at describing experimental observations, but the lack of predictability limits control options. Also, even when the statistical properties of the stochastic variations are known, it can be very difficult to discern their underlying physical causes and thus mitigate them. Some recent studies have demonstrated that under some conditions, cyclic combustion variations can have a relatively high degree of low dimensional deterministic structure, which implies some degree of predictability and potential for real time control. These deterministic effects are typically more pronounced near critical stability limits (e.g. near tipping points associated with ignition or flame propagation) such during highly dilute fueling or near the onset of homogeneous charge compression ignition. We review recent progress in experimental and analytical characterization of cyclic variability where low dimensional, deterministic effects have been observed. We describe some theories about the sources of these dynamical features and discuss prospects for interactive control and improved engine designs. In conclusion, taken as a whole, the research summarized here implies that the deterministic component of cyclic variability will become a pivotal issue (and potential opportunity) as engine manufacturers strive to meet aggressive emissions and fuel economy regulations in the coming decades.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2014

Temperature-independent sensors based on perovskite-type oxides

The need of energy security and environment sustainability drives toward the development of energy technology in order to enhance the performance of internal combustion engines. Gas sensors play a key role for controlling the fuel oxygen ratio and monitoring the pollution emissions. The perovskite-type oxides can be synthesized for an extremely wide variety of combinations of chemical elements, allowing to design materials with suitable properties for sensing application. Lanthanum strontium ferrites, such as La{sub 0.7}Sr{sub 0.3}FeO{sub 3}, are suitable oxygen sensing materials with temperature-independence conductivity, but they have low chemical stability under reducing conditions. The addition of aluminum into the perovskite structure improves the material properties in order to develop suitable oxygen sensing probes for lean burn engine control systems. Perovskite-type oxides with formula (La{sub 0.7}Sr{sub 0.3})(Al{sub x}Fe{sub 1−x})O{sub 3} was synthesized by the citrate-nitrate combustion synthesis method. XRD analyses, show that it was synthesized a phase-pure powder belonging to the perovskite structure. Aluminum affects both the unit cell parameters, by shrinking the unit cell, and the powder morphology, by promoting the synthesis of particles with small crystallite size and large specific surface area. The partial substitution of iron with aluminum improves the chemical stability under reducing gas conditions and modulates the oxygen sensitivity by affecting the relative amount of Fe{sup 4+} and Fe{sup 3+}, as confirmed from TPR profiles. In the same time, the addition of aluminum does not affects the temperature-independent properties of lanthanum strontium ferrites. Indeed, the electrical measurements show that (La{sub 0.7}Sr{sub 0.3})(Al{sub x}Fe{sub 1−x})O{sub 3} perovskites have temperature-independence conductivity from 900 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Theoretical studies of chemical reactions related to the formation and growth of polycyclic aromatic hydrocarbons (PAH) and molecular properties of their key intermediates (Final Progress Report)

The formation mechanisms of polycyclic aromatic hydrocarbons, (PAHs) – organic molecules carrying fused benzene rings – are of great interest to scientists and engineers due to their importance in combustion chemistry and astrochemistry. On Earth, PAHs are largely produced in incomplete combustion of fossil fuel and are considered as critical precursors to unwanted soot particles leading to combustion inefficiency and causing air pollution along with detrimental health effects. Simple PAH molecules initially formed in the gas phase, are further involved in a build-up process in combustion flames leading to larger PAH, bowl-shaped nanostructures, fullerenes, and solid-phase species including carbonaceous dust, graphene particles, and soot. In deep space, PAH and their derivatives are potential key intermediates and nucleation sites leading eventually to carbonaceous nanoparticles (“interstellar grains”). Therefore, the understanding of the key processes in the synthesis of PAHs along with their precursors and their degradation mechanisms in combustion systems and in interstellar, circumstellar, and planetary atmospheric environments will provide critical insights into how complex aromatic structures, carbonaceous nanoparticles, and fullerenes are formed and destroyed. Achieving this understanding is an important step in the development of the efficient combustion processes and of the ecofriendly devices with reduced environmental pollution as well as technological strategies for the production of hydrogen and solid carbon through thermal or plasma-assisted pyrolysis of natural gas and biomass. Also, the understanding of the key processes of PAH and soot growth will help in our comprehension of chemical evolution in the universe. Detailed information on the mechanisms and reliable rate constants of the key elementary chemical reactions involved in PAH formation and destruction processes and in inception of soot particles is often missing, with the main deficiencies being the absence of temperature- and pressure-dependent rate constants for the broad range of conditions occurring in various terrestrial and interstellar processes and the lack of data on the reaction products and their branching ratios. Complementary to experimental studies, these gaps in knowledge can be filled by using quantum chemical calculations of reaction potential energy surfaces providing us with accurate energies of reaction products, intermediates, and transition states, revealing the reaction mechanism, and giving the molecular properties required to compute rate constants for relevant reaction steps and product branching ratios using the RRKM-Master Equation (ME) method. Molecular dynamics (MD) simulations can be used in cases when a reaction rate cannot be properly described by statistical theories. During the terminal renewal project period we employed these ab initio/RRKM-ME and MD approaches to complete our studies on several key reactions relevant to the formation/growth of PAH and inception of soot particles including (1) the reaction mechanism and kinetics of the resonance stabilized fulvenallenyl radical with propargyl and C 3 H 4 isomers; (2) the reaction mechanism and kinetics for the C + indene and C 2 + styrene reactions producing naphthyl or azulenyl radicals in low-temperature environments; (3) the MD study of non-equilibrium dimerization of acepyrene and coronene and its radical. The information derived from our theoretical calculations contributed to a better fundamental understanding of the reaction mechanisms and provide missing critical kinetic data to improve combustion models of hydrocarbon fuels and astrochemical models of the growth of carbonaceous molecules and particles in cold molecular clouds, circumstellar envelopes, and planetary atmospheres.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Investigations on Bi{sub 25}FeO{sub 40} powders synthesized by hydrothermal and combustion-like processes

The syntheses of phase-pure and stoichiometric iron sillenite (Bi{sub 25}FeO{sub 40}) powders by a hydrothermal (at ambient pressure) and a combustion-like process are described. Phase-pure samples were obtained in the hydrothermal reaction at 100 °C (1), whereas the combustion-like process leads to pure Bi{sub 25}FeO{sub 40} after calcination at 750 °C for 2 h (2a). The activation energy of the crystallite growth process of hydrothermally synthesized Bi{sub 25}FeO{sub 40} was calculated as 48(9) kJ mol{sup −1}. The peritectic point was determined as 797(1) °C. The optical band gaps of the samples are between 2.70(7) eV and 2.81(6) eV. Temperature and field-depending magnetization measurements (5−300 K) show a paramagnetic behaviour with a Curie constant of 55.66×10{sup −6} m{sup 3} K mol{sup −1} for sample 1 and C=57.82×10{sup −6} m{sup 3} K mol{sup −1} for sample 2a resulting in magnetic moments of µ{sub mag}=5.95(8) µ{sub B} mol{sup −1} and µ{sub mag}=6.07(4) µ{sub B} mol{sup −1}. The influence of amorphous iron-oxide as a result of non-stoichiometric Bi/Fe ratios in hydrothermal syntheses on the magnetic behaviour was additionally investigated. - Graphical abstract: Bi{sub 25}FeO{sub 40} powders were prepared by a hydrothermal method and a combustion process. The optical band gaps and the peritectic point were determined. The magnetic behaviour was investigated depending on the synthesis and the initial Bi/Fe ratios. The influence of amorphous iron-oxide on the magnetic properties was examined. - Highlights: • Two simple syntheses routes for stoichiometric Bi{sub 25}FeO{sub 40} powders using starch as polymerization agent. • Monitoring the phase evolution and crystallite growth kinetics during the syntheses. • Determination of the optical band gap and melting point. • Investigations of the magnetic behaviour of Bi{sub 25}FeO{sub 40} powders. • Influence of amorphous iron oxide and a non-stoichiometric Bi/Fe ratio on the magnetic behaviour.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Tunable Microwave Absorption Properties in Ni–Zn-Substituted BaCoTiFe{sub 10}O{sub 19}

Ni–Zn-substituted BaCoTiFe{sub 10}O{sub 19} were successfully prepared by a sol-gel combustion method. The grain size of samples is about 150–800 nm ,and the grains first increase and then decrease with increasing x. Through XRD analysis, all diffraction peaks correspond to the BaTiCoFe{sub 10}O{sub 19} and no other phase signal is detected. With x = 0.3, the saturation magnetization (M{sub s}) is biggest (66.7 emu/g) and its coercivity (H{sub c}) is 172.3 Oe. The curves μ{sup ″} − μ{sup ′} have distorted semicircles, and each semicircle has an extremum. Each extremum of μ{sup ″} − μ{sup ′} curve corresponds to a peak of μ{sup ″} curve and has response to reflection loss (RL), which is further illuminated. When x = 0.3, the widest bandwidth of RL ≤−10 dB is 6.13 GHz (9.68–15.81 GHz) at d = 2.6 mm. The RL curve closely relates to distorted semicircle of μ{sup ″} − μ{sup ′} curve, and the relation is also deeply illuminated, which is beneficial to study absorption materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Structural and Magnetic Behavior of BaAl{sub x}Cr{sub y}Fe{sub 11}O{sub 19} (x + y = 1) Hexagonal Ferrites

The present study aims to analyze barium hexagonal ferrite and its derivation behavior using sol-gel auto-combustion co-doped with Al{sup 3+}/Cr{sup 3+}ions. Also, the effects of dopants on structural and magnetic properties of prepared samples were investigated. To this purpose, the finest powders were preheated at 500 °C for 1 h and calcinated at 900 °C about 2 h. Then, the magnetic powders were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscope (FESEM), and vibrating sample magnetometer (VSM). The XRD patterns show the magnetoplumbite phase. According to the Scherrer equation applied, inserting ions led to a decrease in lattice parameters (a and c) and crystallite size. The morphology of synthesized samples was observed by FESEM and proved the hexagonal shapes of the prepared samples. The nanoparticles sizes were recorded between 59 and 79 nm. Moreover, the magnetic properties of prepared samples were specified by VSM. The saturation magnetization (M{sub s}) and remnant magnetization (M{sub r}) of the synthesized magnetic powders were decreased by inserting Al{sup 3+}/Cr{sup 3+} ions, while coercivity (H{sub c}) increased from 5215 to 7178 Oe. .

77 NANOSCIENCE AND NANOTECHNOLOGY↗